N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C21H23N7O6S2 — CID 98071319

IUPACN,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O6S2/c1-4-26(5-2)36(33,34)20-13-16(27(29)30)7-8-17(20)24-23-14-15-6-9-19(18(12-15)28(31)32)35-21-22-10-11-25(21)3/h6-14,24H,4-5H2,1-3H3/b23-14-
InChIKeyMYWRMPSGZZBBKZ-UCQKPKSFSA-N
MW533.59 g/mol
LogP3.86
Rot. Bonds11

About N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 98071319) has the molecular formula C21H23N7O6S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID98071319
Molecular FormulaC21H23N7O6S2
Molecular Weight533.59 g/mol
Exact Mass533.12
IUPAC NameN,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O6S2/c1-4-26(5-2)36(33,34)20-13-16(27(29)30)7-8-17(20)24-23-14-15-6-9-19(18(12-15)28(31)32)35-21-22-10-11-25(21)3/h6-14,24H,4-5H2,1-3H3/b23-14-
InChIKeyMYWRMPSGZZBBKZ-UCQKPKSFSA-N
XLogP3.86
TPSA165.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 98064920
5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
CID 124530192
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 98085734
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 124530050
N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
CID 6416524
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 98071319) is N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is MYWRMPSGZZBBKZ-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H23N7O6S2/c1-4-26(5-2)36(33,34)20-13-16(27(29)30)7-8-17(20)24-23-14-15-6-9-19(18(12-15)28(31)32)35-21-22-10-11-25(21)3/h6-14,24H,4-5H2,1-3H3/b23-14-.
What are the key properties of N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 533.59 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 98071319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).